[(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate

C30H50O3 — CID 57346959

IUPAC[(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate
SMILESCC(=O)OC1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CCC23OC13C
InChIInChI=1S/C30H50O3/c1-19(2)9-8-10-20(3)23-11-12-24-22-13-18-30-28(6,25(22)14-16-27(23,24)5)17-15-26(32-21(4)31)29(30,7)33-30/h19-20,22-26H,8-18H2,1-7H3/t20-,22+,23-,24+,25+,26?,27-,28-,29?,30?/m1/s1
InChIKeyWBEVTJNIYWJANT-BSYCYESBSA-N
MW458.73 g/mol
LogP7.56
Rot. Bonds6

About [(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate

[(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate (PubChem CID 57346959) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is [(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate
PubChem CID57346959
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name[(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate
SMILESCC(=O)OC1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CCC23OC13C
InChIInChI=1S/C30H50O3/c1-19(2)9-8-10-20(3)23-11-12-24-22-13-18-30-28(6,25(22)14-16-27(23,24)5)17-15-26(32-21(4)31)29(30,7)33-30/h19-20,22-26H,8-18H2,1-7H3/t20-,22+,23-,24+,25+,26?,27-,28-,29?,30?/m1/s1
InChIKeyWBEVTJNIYWJANT-BSYCYESBSA-N
XLogP7.56
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate with MolForge

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Related Compounds

[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
[(3S,4S,5S,8S,9S,10R,13R,14S,17R)-5-fluoro-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10528128
[(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54577681
[(3R,4S,5R)-4-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45044282
[(3R,5R,6R,8R,9S,10R,13S,14S,17R)-5-hydroxy-6-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030949
[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 3903702
[(5R,10R,13R)-5-bromo-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 171036735

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate?
The IUPAC name of [(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate (CID 57346959) is [(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate.
What is the SMILES notation for [(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate?
The canonical SMILES for [(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate is CC(=O)OC1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CCC23OC13C.
What is the InChIKey of [(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate?
The InChIKey is WBEVTJNIYWJANT-BSYCYESBSA-N. The full InChI is InChI=1S/C30H50O3/c1-19(2)9-8-10-20(3)23-11-12-24-22-13-18-30-28(6,25(22)14-16-27(23,24)5)17-15-26(32-21(4)31)29(30,7)33-30/h19-20,22-26H,8-18H2,1-7H3/t20-,22+,23-,24+,25+,26?,27-,28-,29?,30?/m1/s1.
What are the key properties of [(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate?
[(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate has a molecular weight of 458.73 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate is sourced from PubChem (CID 57346959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).